Compound Detail
CHEMBL4464555
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N#Cc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4464555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXTWOOXDMMFPEM-YIXHJXPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
4.16
ALogP
6
HBA
1
HBD
130.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.07 | 5.07 | 8510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 8510.0 | nM | 5.07 | Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... | 30759340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Protein disulfide-isomerase | 1 |
Data from ChEMBL 36 via Core Engine